1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C16H16F4N4O4 — CID 146285572

IUPAC1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(F)c(NC(=O)OC(C)(C)C)nc1-n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C16H16F4N4O4/c1-7-5-9(17)11(23-14(27)28-15(2,3)4)22-12(7)24-10(16(18,19)20)8(6-21-24)13(25)26/h5-6H,1-4H3,(H,25,26)(H,22,23,27)
InChIKeyQNJRGJCUILKMTL-UHFFFAOYSA-N
MW404.32 g/mol
LogP3.78
Rot. Bonds3

About 1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 146285572) has the molecular formula C16H16F4N4O4 and a molecular weight of 404.32 g/mol. Its IUPAC name is 1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID146285572
Molecular FormulaC16H16F4N4O4
Molecular Weight404.32 g/mol
Exact Mass404.11
IUPAC Name1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(F)c(NC(=O)OC(C)(C)C)nc1-n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C16H16F4N4O4/c1-7-5-9(17)11(23-14(27)28-15(2,3)4)22-12(7)24-10(16(18,19)20)8(6-21-24)13(25)26/h5-6H,1-4H3,(H,25,26)(H,22,23,27)
InChIKeyQNJRGJCUILKMTL-UHFFFAOYSA-N
XLogP3.78
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 146285567
1-(5-fluoro-6-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 146285397
ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285510
1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163322133
5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylic acid
CID 137407913
2-[5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]acetic acid
CID 163320882
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
tert-butyl N-[6-[4-[[5-chloro-6-(4-methyltriazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamate
CID 135137181
tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 176658830
tert-butyl N-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 169213488
tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate
CID 163333240
1-(6-amino-5-fluoro-3-methyl-2-pyridinyl)-N-[5-chloro-6-(1,5-dihydrotriazol-2-yl)-2-methyl-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285551

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 146285572) is 1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(F)c(NC(=O)OC(C)(C)C)nc1-n1ncc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is QNJRGJCUILKMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O4/c1-7-5-9(17)11(23-14(27)28-15(2,3)4)22-12(7)24-10(16(18,19)20)8(6-21-24)13(25)26/h5-6H,1-4H3,(H,25,26)(H,22,23,27).
What are the key properties of 1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 404.32 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 146285572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).